2-[2-[(4-methoxyphenyl)methyl-methylamino]ethyl]-4-methyl-2,3-dihydropyrido[3,2-f][1,4]oxazepine-5-thione

C20H25N3O2S — CID 14098490

IUPAC2-[2-[(4-methoxyphenyl)methyl-methylamino]ethyl]-4-methyl-2,3-dihydropyrido[3,2-f][1,4]oxazepine-5-thione
SMILESCOc1ccc(CN(C)CCC2CN(C)C(=S)c3cccnc3O2)cc1
InChIInChI=1S/C20H25N3O2S/c1-22(13-15-6-8-16(24-3)9-7-15)12-10-17-14-23(2)20(26)18-5-4-11-21-19(18)25-17/h4-9,11,17H,10,12-14H2,1-3H3
InChIKeyFYMHLOFZFITERO-UHFFFAOYSA-N
MW371.51 g/mol
LogP2.98
Rot. Bonds6

About 2-[2-[(4-methoxyphenyl)methyl-methylamino]ethyl]-4-methyl-2,3-dihydropyrido[3,2-f][1,4]oxazepine-5-thione

2-[2-[(4-methoxyphenyl)methyl-methylamino]ethyl]-4-methyl-2,3-dihydropyrido[3,2-f][1,4]oxazepine-5-thione (PubChem CID 14098490) has the molecular formula C20H25N3O2S and a molecular weight of 371.51 g/mol. Its IUPAC name is 2-[2-[(4-methoxyphenyl)methyl-methylamino]ethyl]-4-methyl-2,3-dihydropyrido[3,2-f][1,4]oxazepine-5-thione.

Molecular Properties

Compound Name2-[2-[(4-methoxyphenyl)methyl-methylamino]ethyl]-4-methyl-2,3-dihydropyrido[3,2-f][1,4]oxazepine-5-thione
PubChem CID14098490
Molecular FormulaC20H25N3O2S
Molecular Weight371.51 g/mol
Exact Mass371.17
IUPAC Name2-[2-[(4-methoxyphenyl)methyl-methylamino]ethyl]-4-methyl-2,3-dihydropyrido[3,2-f][1,4]oxazepine-5-thione
SMILESCOc1ccc(CN(C)CCC2CN(C)C(=S)c3cccnc3O2)cc1
InChIInChI=1S/C20H25N3O2S/c1-22(13-15-6-8-16(24-3)9-7-15)12-10-17-14-23(2)20(26)18-5-4-11-21-19(18)25-17/h4-9,11,17H,10,12-14H2,1-3H3
InChIKeyFYMHLOFZFITERO-UHFFFAOYSA-N
XLogP2.98
TPSA37.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.51
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(4-methoxyphenyl)methyl-methylamino]ethyl]-4-methyl-2,3-dihydropyrido[3,2-f][1,4]oxazepine-5-thione?
The IUPAC name of 2-[2-[(4-methoxyphenyl)methyl-methylamino]ethyl]-4-methyl-2,3-dihydropyrido[3,2-f][1,4]oxazepine-5-thione (CID 14098490) is 2-[2-[(4-methoxyphenyl)methyl-methylamino]ethyl]-4-methyl-2,3-dihydropyrido[3,2-f][1,4]oxazepine-5-thione.
What is the SMILES notation for 2-[2-[(4-methoxyphenyl)methyl-methylamino]ethyl]-4-methyl-2,3-dihydropyrido[3,2-f][1,4]oxazepine-5-thione?
The canonical SMILES for 2-[2-[(4-methoxyphenyl)methyl-methylamino]ethyl]-4-methyl-2,3-dihydropyrido[3,2-f][1,4]oxazepine-5-thione is COc1ccc(CN(C)CCC2CN(C)C(=S)c3cccnc3O2)cc1.
What is the InChIKey of 2-[2-[(4-methoxyphenyl)methyl-methylamino]ethyl]-4-methyl-2,3-dihydropyrido[3,2-f][1,4]oxazepine-5-thione?
The InChIKey is FYMHLOFZFITERO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O2S/c1-22(13-15-6-8-16(24-3)9-7-15)12-10-17-14-23(2)20(26)18-5-4-11-21-19(18)25-17/h4-9,11,17H,10,12-14H2,1-3H3.
What are the key properties of 2-[2-[(4-methoxyphenyl)methyl-methylamino]ethyl]-4-methyl-2,3-dihydropyrido[3,2-f][1,4]oxazepine-5-thione?
2-[2-[(4-methoxyphenyl)methyl-methylamino]ethyl]-4-methyl-2,3-dihydropyrido[3,2-f][1,4]oxazepine-5-thione has a molecular weight of 371.51 g/mol, XLogP of 2.98, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(4-methoxyphenyl)methyl-methylamino]ethyl]-4-methyl-2,3-dihydropyrido[3,2-f][1,4]oxazepine-5-thione is sourced from PubChem (CID 14098490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).